(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate

C17H13IO4S — CID 88619400

IUPAC(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(O)cc3ccccc3c2I)cc1
InChIInChI=1S/C17H13IO4S/c1-11-6-8-13(9-7-11)23(20,21)22-17-15(19)10-12-4-2-3-5-14(12)16(17)18/h2-10,19H,1H3
InChIKeyRLXARGLTRMQNNS-UHFFFAOYSA-N
MW440.26 g/mol
LogP4.23
Rot. Bonds3

About (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate

(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate (PubChem CID 88619400) has the molecular formula C17H13IO4S and a molecular weight of 440.26 g/mol. Its IUPAC name is (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
PubChem CID88619400
Molecular FormulaC17H13IO4S
Molecular Weight440.26 g/mol
Exact Mass439.96
IUPAC Name(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(O)cc3ccccc3c2I)cc1
InChIInChI=1S/C17H13IO4S/c1-11-6-8-13(9-7-11)23(20,21)22-17-15(19)10-12-4-2-3-5-14(12)16(17)18/h2-10,19H,1H3
InChIKeyRLXARGLTRMQNNS-UHFFFAOYSA-N
XLogP4.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 5268808
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
[1-(4-hydroxyphenyl)sulfonyloxyanthracen-2-yl] 4-hydroxybenzenesulfonate
CID 22903213
[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552649
(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate
CID 101437145
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate (CID 88619400) is (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(O)cc3ccccc3c2I)cc1.
What is the InChIKey of (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate?
The InChIKey is RLXARGLTRMQNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IO4S/c1-11-6-8-13(9-7-11)23(20,21)22-17-15(19)10-12-4-2-3-5-14(12)16(17)18/h2-10,19H,1H3.
What are the key properties of (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate?
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate has a molecular weight of 440.26 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 88619400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).